Benchmark Sets

Browse retrosynthesis benchmark datasets with ground truth routes

Name	Description	Targets	Stock

USPTO-056/190

2 stepsLinear1 Acceptable Route

SMILES

Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChiKey

PWMRGTXMBSQPAT-JZYAIQKZSA-N

Route Signature

e86ffb815b0c14c53fd5acc54add54a5aa175f32690851065a17960d2948b7aa

Acceptable Route

Synthesis route with 2 steps

in stock

React Flow

legend:in stockavailable molecule

View JSON

Route tree structure (JSON format)

{
  "route": {
    "id": "cmisbzszr00o6xvddfbgx41ow",
    "signature": "e86ffb815b0c14c53fd5acc54add54a5aa175f32690851065a17960d2948b7aa",
    "length": 2,
    "isConvergent": false
  },
  "target": {
    "id": "cmisbzszr00o5xvddf2oaajoo",
    "benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
    "targetId": "USPTO-056/190",
    "moleculeId": "sczm0hwnzgkwfyka7mo5koei",
    "routeLength": 2,
    "isConvergent": false,
    "metadata": "{\"source\":\"retro-pickle\"}",
    "molecule": {
      "id": "sczm0hwnzgkwfyka7mo5koei",
      "inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
      "smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
    },
    "hasAcceptableRoutes": true,
    "acceptableRoutesCount": 1
  },
  "rootNode": {
    "id": "cmisbzszr00o7xvddnuhq41w3",
    "routeId": "cmisbzszr00o6xvddfbgx41ow",
    "moleculeId": "sczm0hwnzgkwfyka7mo5koei",
    "parentId": null,
    "reactionStepId": "nqzr38hrv1l0is88fgmby5pw",
    "isLeaf": false,
    "molecule": {
      "id": "sczm0hwnzgkwfyka7mo5koei",
      "inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
      "smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
    },
    "reactionStep": {
      "id": "nqzr38hrv1l0is88fgmby5pw",
      "reactionHash": "0b177533acb92bde73c63f2271620b1328769a538508d7ef2b57155ea9163c37",
      "template": null,
      "metadata": "{}"
    },
    "children": [
      {
        "id": "cmisbzszs00o8xvddsloy2n9q",
        "routeId": "cmisbzszr00o6xvddfbgx41ow",
        "moleculeId": "yjp7ho20ta829ju3oq7mho57",
        "parentId": "cmisbzszr00o7xvddnuhq41w3",
        "reactionStepId": "zurcbj43vyyyclpso27v1kw6",
        "isLeaf": false,
        "molecule": {
          "id": "yjp7ho20ta829ju3oq7mho57",
          "inchikey": "DHJYGLBWNIJUBU-ZXGKGEBGSA-N",
          "smiles": "CC(=O)OC[C@H]1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
        },
        "reactionStep": {
          "id": "zurcbj43vyyyclpso27v1kw6",
          "reactionHash": "f9a5143de045a29860c7b65c4eee8ccbeb32f0335fe346369ff58c4537640402",
          "template": null,
          "metadata": "{}"
        },
        "children": [
          {
            "id": "cmisbzszs00o9xvddsljrp3qf",
            "routeId": "cmisbzszr00o6xvddfbgx41ow",
            "moleculeId": "fs4ie8dhclrxw6wag7gaitpg",
            "parentId": "cmisbzszs00o8xvddsloy2n9q",
            "reactionStepId": null,
            "isLeaf": true,
            "molecule": {
              "id": "fs4ie8dhclrxw6wag7gaitpg",
              "inchikey": "LPTITAGPBXDDGR-IBEHDNSVSA-N",
              "smiles": "CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
            },
            "reactionStep": null,
            "children": []
          },
          {
            "id": "cmisbzszs00oaxvddqop23bmt",
            "routeId": "cmisbzszr00o6xvddfbgx41ow",
            "moleculeId": "bxakm5wf9ig1qp4uvm2wv3w8",
            "parentId": "cmisbzszs00o8xvddsloy2n9q",
            "reactionStepId": null,
            "isLeaf": true,
            "molecule": {
              "id": "bxakm5wf9ig1qp4uvm2wv3w8",
              "inchikey": "ZSBNXOIAJFVXMP-UHFFFAOYSA-N",
              "smiles": "Cc1ccc(C(C)(C)C)cc1S"
            },
            "reactionStep": null,
            "children": []
          }
        ]
      }
    ]
  }
}